生物跨膜通道中一维离子溶液的结构与动力学
Structure and dynamics of one-dimensional ionic solutions in biological transmembrane channels.
作者信息
Skerra A, Brickmann J
出版信息
Biophys J. 1987 Jun;51(6):969-76. doi: 10.1016/S0006-3495(87)83424-0.
Abstract
The structure and dynamics of solvated alkali metal cations in transmembrane channels are treated using the molecular dynamics simulation technique. The simulations are based on a modified Fischer-Brickmann model (Fischer, W., and J. Brickmann, 1983, Biophys. Chem., 18:323-337) for gramicidin A-type channels. The trajectories of all particles in the channel as well as two-dimensional pair correlation functions are analyzed. It is found from the analysis of the stationary simulation state that one-dimensional solvation complexes are formed and that the number of water molecules in the channel varies for different alkali metal cations.
摘要
利用分子动力学模拟技术研究了跨膜通道中溶剂化碱金属阳离子的结构和动力学。模拟基于一种针对短杆菌肽A类通道的改进的费舍尔-布里克曼模型（费舍尔，W.，和J.布里克曼，1983年，《生物物理化学》，18:323 - 337）。分析了通道中所有粒子的轨迹以及二维对关联函数。从稳态模拟状态的分析中发现，形成了一维溶剂化复合物，并且通道中水分子的数量因不同的碱金属阳离子而异。
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